2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine

C26H33N — CID 19984532

IUPAC2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CCC)cn3)cc2)CC1
InChIInChI=1S/C26H33N/c1-3-5-7-21-8-14-24(15-9-21)25-16-10-22(11-17-25)12-18-26-19-13-23(6-4-2)20-27-26/h10-11,13,16-17,19-21,24H,3-9,14-15H2,1-2H3
InChIKeyQKRAHNWSBLCMFS-UHFFFAOYSA-N
MW359.56 g/mol
LogP6.90
Rot. Bonds6

About 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine

2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine (PubChem CID 19984532) has the molecular formula C26H33N and a molecular weight of 359.56 g/mol. Its IUPAC name is 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
PubChem CID19984532
Molecular FormulaC26H33N
Molecular Weight359.56 g/mol
Exact Mass359.26
IUPAC Name2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CCC)cn3)cc2)CC1
InChIInChI=1S/C26H33N/c1-3-5-7-21-8-14-24(15-9-21)25-16-10-22(11-17-25)12-18-26-19-13-23(6-4-2)20-27-26/h10-11,13,16-17,19-21,24H,3-9,14-15H2,1-2H3
InChIKeyQKRAHNWSBLCMFS-UHFFFAOYSA-N
XLogP6.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984809
5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 70383060
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383110
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine?
The IUPAC name of 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine (CID 19984532) is 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine.
What is the SMILES notation for 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine?
The canonical SMILES for 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine is CCCCC1CCC(c2ccc(C#Cc3ccc(CCC)cn3)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine?
The InChIKey is QKRAHNWSBLCMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N/c1-3-5-7-21-8-14-24(15-9-21)25-16-10-22(11-17-25)12-18-26-19-13-23(6-4-2)20-27-26/h10-11,13,16-17,19-21,24H,3-9,14-15H2,1-2H3.
What are the key properties of 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine?
2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine has a molecular weight of 359.56 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine is sourced from PubChem (CID 19984532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).